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[ CAS No. 1416438-47-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1416438-47-5
Chemical Structure| 1416438-47-5
Chemical Structure| 1416438-47-5
Structure of 1416438-47-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1416438-47-5 ]

CAS No. :1416438-47-5 MDL No. :MFCD22370657
Formula : C10H6BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LYLFBEXBABQCAW-UHFFFAOYSA-N
M.W : 252.06 Pubchem ID :71742788
Synonyms :

Calculated chemistry of [ 1416438-47-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.4
TPSA : 50.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 2.41
Log Po/w (WLOGP) : 2.7
Log Po/w (MLOGP) : 0.93
Log Po/w (SILICOS-IT) : 2.47
Consensus Log Po/w : 2.02

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -3.38
Solubility : 0.104 mg/ml ; 0.000413 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.197 mg/ml ; 0.000783 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.93
Solubility : 0.0295 mg/ml ; 0.000117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.44

Safety of [ 1416438-47-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1416438-47-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1416438-47-5 ]

[ 1416438-47-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1416438-47-5 ]
  • [ CAS Unavailable ]
  • [ 2642212-82-4 ]
YieldReaction ConditionsOperation in experiment
36.9% With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide at 20℃; 226.1 Step 1: 5-bromo-N-phenylquinoline-3-carboxamide 5 -Bromoquinolin-3 -carboxylic acid (300 mg, 1.19 mmol) was dissolved in dimethylformamide. To the resulting solution, aniline (133.0 mg, 1.42 mmol), HATU (O-(7- azabenzotriazol-1-yl)-N,N,N',N'-tetramethyluranium hexafluorophosphate) (633.6 mg, 1.67 mmol), and diisopropylethylamine (769.16 mg, 5.95 mmol) were added. The reaction mixture was stirred overnight at room temperature. After the completion of the reaction, water was added to the reaction mixture. The aqueous layer of the reaction mixture was extracted with dichloromethane. The extracted organic layer was dried and filtered over anhydrous magnesium sulfate. The filtered solution was concentrated and then purified with silica gel column chromatography (ethyl acetate/n-hexane= 1/1, v/v) to give a title compound (144.0 mg, 36.9 %). 1H-NMR (CDCI3, 400MHz) δ 9.40 (dd, 1H), 8.97 (d, 1H), 8.16 (d, 1H), 7.99 (s, 1H), 7.94 (d, 1H), 7.73-7.68 (m, 3H)m 7.44 (t, 2H), 7.23 (t, 1H).
  • 2
  • [ 1416438-47-5 ]
  • [ CAS Unavailable ]
  • [ 2642212-83-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: HATU; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 °C 2: caesium carbonate; tris-(dibenzylideneacetone)dipalladium(0); [2'-(diphenylphosphanyl)-[1,1'-binaphthalen]-2-yl]diphenylphosphane / toluene / 100 °C
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